methyl 3-[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-4-carboxylate

C21H25ClN2O5 — CID 126642031

IUPACmethyl 3-[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1OCC(Cc1ccc(Cl)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H25ClN2O5/c1-21(2,3)29-20(26)24-16(11-14-5-7-15(22)8-6-14)13-28-18-12-23-10-9-17(18)19(25)27-4/h5-10,12,16H,11,13H2,1-4H3,(H,24,26)
InChIKeyTUTFTDNWRQTLOW-UHFFFAOYSA-N
MW420.89 g/mol
LogP4.04
Rot. Bonds7

About methyl 3-[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-4-carboxylate

methyl 3-[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-4-carboxylate (PubChem CID 126642031) has the molecular formula C21H25ClN2O5 and a molecular weight of 420.89 g/mol. Its IUPAC name is methyl 3-[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-4-carboxylate
PubChem CID126642031
Molecular FormulaC21H25ClN2O5
Molecular Weight420.89 g/mol
Exact Mass420.15
IUPAC Namemethyl 3-[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1OCC(Cc1ccc(Cl)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H25ClN2O5/c1-21(2,3)29-20(26)24-16(11-14-5-7-15(22)8-6-14)13-28-18-12-23-10-9-17(18)19(25)27-4/h5-10,12,16H,11,13H2,1-4H3,(H,24,26)
InChIKeyTUTFTDNWRQTLOW-UHFFFAOYSA-N
XLogP4.04
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.89
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-4-carboxylate with MolForge

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Related Compounds

methyl 6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]isoquinoline-5-carboxylate
CID 175481359
1-chloro-4-methylbenzene;methyl 3-(2-aminoethoxy)pyridine-4-carboxylate
CID 145267949
tert-butyl N-[(2S)-1-(4-chlorophenyl)-4-[methoxy(methyl)amino]-4-oxobutan-2-yl]carbamate
CID 126652374
methyl 2-[[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate
CID 126652513
tert-butyl N-[(2R)-1-methoxy-3-phenylpropan-2-yl]carbamate
CID 162715602
4,5-dimethoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]benzoic acid
CID 174204714
methyl 5-chloro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]pyridine-3-carboxylate
CID 122650663
methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]-6-(phenylmethoxycarbonylamino)pyridine-2-carboxylate
CID 170553350
ethyl 3-[(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,2,4-oxadiazole-5-carboxylate
CID 135255162
tert-butyl N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]carbamate
CID 70105453
tert-butyl N-[(2R)-1-phenyl-3-(1H-pyrrolo[2,3-c]pyridin-3-yl)propan-2-yl]carbamate
CID 151101913
tert-butyl N-[1-[(5-methyl-3-pyridinyl)oxy]-3-phenylpropan-2-yl]carbamate;ethane
CID 145472824

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-4-carboxylate?
The IUPAC name of methyl 3-[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-4-carboxylate (CID 126642031) is methyl 3-[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-4-carboxylate?
The canonical SMILES for methyl 3-[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-4-carboxylate is COC(=O)c1ccncc1OCC(Cc1ccc(Cl)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-4-carboxylate?
The InChIKey is TUTFTDNWRQTLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O5/c1-21(2,3)29-20(26)24-16(11-14-5-7-15(22)8-6-14)13-28-18-12-23-10-9-17(18)19(25)27-4/h5-10,12,16H,11,13H2,1-4H3,(H,24,26).
What are the key properties of methyl 3-[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-4-carboxylate?
methyl 3-[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-4-carboxylate has a molecular weight of 420.89 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-4-carboxylate is sourced from PubChem (CID 126642031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).